Detailed information for compound 819609

Basic information

Technical information
  • TDR Targets ID: 819609
  • Name: 2-methoxy-4-(phenylmethylamino)pyridine-3-car bonitrile
  • MW: 239.273 | Formula: C14H13N3O
  • H donors: 1 H acceptors: 2 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(ccnc1OC)NCc1ccccc1
  • InChi: 1S/C14H13N3O/c1-18-14-12(9-15)13(7-8-16-14)17-10-11-5-3-2-4-6-11/h2-8H,10H2,1H3,(H,16,17)
  • InChiKey: OHMPBXVHHJFEID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-methoxy-4-(phenylmethylamino)-3-pyridinecarbonitrile
  • 4-(benzylamino)-2-methoxy-nicotinonitrile
  • CBMicro_016448
  • 4-(benzylamino)-2-methoxynicotinonitrile
  • MLS001077207
  • SMR000472990
  • Oprea1_545585
  • BIM-0016456.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 0.0413 0.0403
Mycobacterium leprae PROBABLE CONSERVED TRANSMEMBRANE PROTEIN 0.0022 0.001 0.5
Echinococcus granulosus c-Jun N-terminal kinases 0.0465 0.1197 0.1553
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0465 0.1197 0.1553
Plasmodium vivax LCCL domain-containing protein 0.0022 0.001 0.5
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.288 0.7653 0.5
Brugia malayi Protein kinase domain containing protein 0.0176 0.0424 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0253 0.0628 0.0295
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.288 0.7653 0.7651
Echinococcus multilocularis mitogen activated protein kinase 14 0.288 0.7653 1
Schistosoma mansoni tyrosine kinase 0.0413 0.1058 0.8827
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0022 0.001 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0465 0.1197 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.0383 0.0373
Loa Loa (eye worm) hypothetical protein 0.0155 0.0367 0.0357
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0022 0.001 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.288 0.7653 1
Loa Loa (eye worm) TK/DDR protein kinase 0.0155 0.0367 0.0357
Toxoplasma gondii hypothetical protein 0.3757 1 1
Echinococcus granulosus mitogen activated protein kinase 11 0.288 0.7653 1
Entamoeba histolytica protein kinase, putative 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3757 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.288 0.7653 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0173 0.0414 0.0528
Plasmodium falciparum LCCL domain-containing protein 0.0022 0.001 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.288 0.7653 0.5
Onchocerca volvulus 0.0022 0.001 0.0241
Echinococcus granulosus mitogen activated protein kinase 14 0.288 0.7653 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.288 0.7653 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.288 0.7653 0.5
Brugia malayi Stress-activated protein kinase jnk-1 0.0465 0.1197 0.1082
Mycobacterium tuberculosis Possible arabinofuranosyltransferase AftD 0.0022 0.001 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0018 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Brugia malayi P38 map kinase family protein 2 0.288 0.7653 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0419 0.1074 0.1392
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.288 0.7653 0.5
Trichomonas vaginalis hypothetical protein 0.0022 0.001 0.5
Onchocerca volvulus 0.0176 0.0424 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0419 0.1074 0.1392
Plasmodium vivax LCCL domain-containing protein 0.0022 0.001 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0022 0.001 0.5
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0465 0.1197 0.1188
Loa Loa (eye worm) TK/ABL protein kinase 0.0419 0.1074 0.1065
Echinococcus granulosus tyrosine protein kinase Lyn 0.0028 0.0028 0.0023
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.3757 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.3757 1 1
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0022 0.001 0.5
Echinococcus granulosus discoidin domain receptor 0.0172 0.0413 0.0526
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.001 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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